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	hartrees
Energy at 0K	-492.736181
Energy at 298.15K	-492.739884
HF Energy	-492.496186
Nuclear repulsion energy	94.374927

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3501	3501	6.87	187.70	0.30	0.46
2	A'	3076	3076	22.59	117.03	0.37	0.54
3	A'	2706	2706	3.02	96.75	0.19	0.32
4	A'	1640	1640	172.30	25.86	0.23	0.38
5	A'	1384	1384	20.76	4.08	0.08	0.16
6	A'	1198	1198	26.69	12.62	0.43	0.60
7	A'	936	936	56.49	5.12	0.13	0.24
8	A'	715	715	71.55	4.64	0.08	0.15
9	A'	427	427	18.14	3.43	0.33	0.49
10	A"	1061	1061	2.01	0.28	0.75	0.86
11	A"	735	735	77.41	1.40	0.75	0.86
12	A"	391	391	27.64	0.29	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.236	1.048
C2	0.000	0.765
S3	-0.613	-0.876
H4	1.377	2.055
H5	-0.813	1.493
H6	0.597	-1.453

	N1	C2	S3	H4	H5	H6
N1		1.2674	2.6682	1.0173	2.0958	2.5810
C2	1.2674		1.7521	1.8867	1.0908	2.2969
S3	2.6682	1.7521		3.5430	2.3775	1.3402
H4	1.0173	1.8867	3.5430		2.2602	3.5939
H5	2.0958	1.0908	2.3775	2.2602		3.2655
H6	2.5810	2.2969	1.3402	3.5939	3.2655

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.371	N1	C2	H5	125.260
C2	N1	H4	110.863	C2	S3	H6	95.005
S3	C2	H5	111.368

All results from a given calculation for NHCHSH (Methanimidothioic acid)

using model chemistry: B2PLYP=FULL/6-311+G(3df,2p)

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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